N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide

C18H17BrF3N5O — CID 122686699

IUPACN-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCNc1nc2c(F)c(F)cc(C(=O)Nc3ccc(F)c(Br)c3)c2[nH]1
InChIInChI=1S/C18H17BrF3N5O/c1-27(2)6-5-23-18-25-15-10(8-13(21)14(22)16(15)26-18)17(28)24-9-3-4-12(20)11(19)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyWSKVVKBGIHRSLV-UHFFFAOYSA-N
MW456.27 g/mol
LogP3.97
Rot. Bonds6

About N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide

N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide (PubChem CID 122686699) has the molecular formula C18H17BrF3N5O and a molecular weight of 456.27 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide
PubChem CID122686699
Molecular FormulaC18H17BrF3N5O
Molecular Weight456.27 g/mol
Exact Mass455.06
IUPAC NameN-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCNc1nc2c(F)c(F)cc(C(=O)Nc3ccc(F)c(Br)c3)c2[nH]1
InChIInChI=1S/C18H17BrF3N5O/c1-27(2)6-5-23-18-25-15-10(8-13(21)14(22)16(15)26-18)17(28)24-9-3-4-12(20)11(19)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyWSKVVKBGIHRSLV-UHFFFAOYSA-N
XLogP3.97
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide (CID 122686699) is N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide is CN(C)CCNc1nc2c(F)c(F)cc(C(=O)Nc3ccc(F)c(Br)c3)c2[nH]1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide?
The InChIKey is WSKVVKBGIHRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N5O/c1-27(2)6-5-23-18-25-15-10(8-13(21)14(22)16(15)26-18)17(28)24-9-3-4-12(20)11(19)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide?
N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide has a molecular weight of 456.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 122686699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).